<div dir="ltr"><div>Please try this patch:<br>diff --git a/Modules/latgen.f90 b/Modules/latgen.f90<br>index 39a12f81a..6d00f060a 100644<br>--- a/Modules/latgen.f90<br>+++ b/Modules/latgen.f90<br>@@ -571,7 +571,7 @@ SUBROUTINE abc2celldm ( ibrav, a,b,c,cosab,cosac,cosbc, celldm )<br> celldm(5) = cosac<br> celldm(6) = cosab<br> !<br>- ELSE IF ( ibrav ==-12 ) THEN<br>+ ELSE IF ( ibrav ==-12 .OR. ibrav ==-13 ) THEN<br> !<br> ! ... monoclinic P lattice, unique axis b<br> !<br></div>P.<br><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jan 26, 2018 at 6:51 PM, José C. Conesa <span dir="ltr"><<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p><font face="Helvetica, Arial, sans-serif">Hi,</font></p>
<p><font face="Helvetica, Arial, sans-serif">Using qe-6.2.1 I was puzzled
by some </font><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">pw.x </font>results
obtained when using an input file containing these lines:</font></p>
<p><font face="Helvetica, Arial, sans-serif">....</font></p>
<p><font face="Helvetica, Arial, sans-serif"> &system<br>
ibrav=-13,uniqueb=.true.<br>
space_group=12<br>
A=14.3100,B=6.3383,C=10.1995<br>
cosAC=-0.70644<br>
...</font></p>
<p><font face="Helvetica, Arial, sans-serif">until I realized that
the corresponding output contained these lines:</font></p>
<p><font face="Helvetica, Arial, sans-serif"> celldm(1)=
27.041981 celldm(2)= 0.442928 celldm(3)= 0.712753<br>
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)=
0.000000<br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">That is, the monoclinic
angle was not taken into account. Giving the angle parameter
with cosAB or cos BC changed nothing. I only could obtain the
correct resullts using an input file with these lines:<br>
</font></p>
<p>.....<br>
<font face="Helvetica, Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif"> &system<br>
ibrav=-13,uniqueb=.true.<br>
space_group=12<br>
A=14.3100,B=6.3383,C=10.1995<br>
celldm(5)=-0.70644</font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif">.....<br>
</font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif">Then I get in output, as expected:</font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif"> celldm(1)= 27.041981 celldm(2)=
0.442928 celldm(3)= 0.712753<br>
celldm(4)= 0.000000 celldm(5)= -0.706440
celldm(6)= 0.000000</font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif">If I change the unit cell definition so
that the unique axis is c, and use </font></font><font face="Helvetica, Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif"><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">ibrav=13 (with the
default </font></font></font></font><font face="Helvetica, Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif"><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif">uniqueb=.false.</font></font></font>)
then cosAB is read correctly. Not reading cosAC when </font></font><font face="Helvetica, Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">ibrav=-13
is obviously a bug that should be corrected. I did not
verify (yet) if the same problem occurs with ibrav=-12, but
I suspect it may occur also. If some problem occurs also for
other negative ibrav values, I do not know.</font></font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">By
the way, when explaining the different ibrav values the
manual should include a mention (now absent) to the
possibility of having ibrav=-13, and when explaining both
ibrav=-12 and ibrav=-13 it should be said, at that same
place, that one must add uniqueb=.true. (although actually
specifying uniqueb should not be necessary, it might be
adopted automatically by the program when these two negative
ibrav values are detected).</font></font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica,
Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">Regards,<span class="HOEnZb"><font color="#888888"><br>
</font></span></font></font></font></p><span class="HOEnZb"><font color="#888888">
<pre class="m_-6946635839658223488moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. <a href="tel:+34%20915%2085%2047%2066" value="+34915854766" target="_blank">(+34)915854766</a></pre>
<div id="m_-6946635839658223488DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br> <table style="border-top:1px solid #d3d4de">
<tbody><tr>
<td style="width:55px;padding-top:18px"><a href="https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient" target="_blank"><img src="https://ipmcdn.avast.com/images/icons/icon-envelope-tick-round-orange-animated-no-repeat-v1.gif" alt="" style="width:46px;height:29px" width="46" height="29"></a></td>
<td style="width:470px;padding-top:17px;color:#41424e;font-size:13px;font-family:Arial,Helvetica,sans-serif;line-height:18px">Libre de virus. <a href="https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient" style="color:#4453ea" target="_blank">www.avast.com</a> </td>
</tr>
</tbody></table>
<a href="#m_-6946635839658223488_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" width="1" height="1"> </a></div></font></span></div>
<br>______________________________<wbr>_________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div></div>